List of Publications Prof. Dr. Irmgard Frank
Showing results 71 - 80 out of 97
2005
Grimm S, Bräuchle C, Frank I. Light-driven unidirectional rotation in a molecule: ROKS simulation. ChemPhysChem. 2005 Sept 5;6(9):1943-1947. doi: 10.1002/cphc.200400529
Lupton EM, Nonnenberg C, Frank I, Achenbach F, Weis J, Bräuchle C. Stretching siloxanes: An ab initio molecular dynamics study. Chemical Physics Letters. 2005 Oct 3;414(1-3):132-137. Epub 2005 Sept 2. doi: 10.1016/j.cplett.2005.07.118
Nonnenberg C, Bräuchle C, Frank I. Restricted open-shell Kohn-Sham theory for π-π * Transitions. III. Dynamics of aggregates. Journal of Chemical Physics. 2005;122(1):014311. Epub 2004 Dec 14. doi: 10.1063/1.1829053
Röhrig UF, Guidoni L, Röthlisberger U, Grimm S, Frank I, Laio A. QM/MM Simulation of the First Step of Vision. In Wagner S, Hanke W, Bode A, Durst F, editors, High Performance Computing in Science and Engineering, Munich 2004. Springer Verlag. 2005. p. 237-243. Chapter 21 doi: 10.1007/3-540-26657-7_21
2004
Nonnenberg C, Frank I, Klapötke TM. Ultrafast cold reactions in the bipropellant monomethylhydrazine/nitrogen tetroxide: CPMD simulations. Angewandte Chemie - International Edition. 2004 Sept 6;43(35):4586-4589. doi: 10.1002/anie.200454093
Röhrig UF, Guidoni L, Laio A, Frank I, Rothlisberger U. A molecular spring for vision. Journal of the American Chemical Society. 2004 Dec 1;126(47):15328-15329. Epub 2004 Nov 6. doi: 10.1021/ja048265r
2003
Frank I. Chemical reactions "on the fly". Angewandte Chemie - International Edition. 2003 Apr 11;42(14):1569-1571. Epub 2003 Apr 10. doi: 10.1002/anie.200201605
Grimm S, Nonnenberg C, Frank I. Restricted open-shell Kohn-Sham theory for π-π* transitions. I. Polyenes, cyanines, and protonated imines. Journal of Chemical Physics. 2003 Dec 8;119(22):11574-11584. doi: 10.1063/1.1623742
Nonnenberg C, Grimm S, Frank I. Restricted open-shell Kohn-Sham theory for π-π* transitions. II. Simulation of photochemical reactions. Journal of Chemical Physics. 2003 Dec 8;119(22):11585-11590. Epub 2003 Nov 21. doi: 10.1063/1.1623743
Röhrig UF, Troppmann U, Frank I. Organic chromophores under tensile stress. Chemical Physics. 2003 Apr 15;289(2-3):381-388. Epub 2003 Mar 19. doi: 10.1016/S0301-0104(03)00085-5
